[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C5H4BF3N2O2 — CID 55263556

IUPAC[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C5H4BF3N2O2/c7-5(8,9)4-10-1-3(2-11-4)6(12)13/h1-2,12-13H
InChIKeyOEZMIKKBMMAABO-UHFFFAOYSA-N
MW191.91 g/mol
LogP-0.82
Rot. Bonds1

About [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 55263556) has the molecular formula C5H4BF3N2O2 and a molecular weight of 191.91 g/mol. Its IUPAC name is [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
PubChem CID55263556
Molecular FormulaC5H4BF3N2O2
Molecular Weight191.91 g/mol
Exact Mass192.03
IUPAC Name[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C5H4BF3N2O2/c7-5(8,9)4-10-1-3(2-11-4)6(12)13/h1-2,12-13H
InChIKeyOEZMIKKBMMAABO-UHFFFAOYSA-N
XLogP-0.82
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.91
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 55263556) is [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is OB(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The InChIKey is OEZMIKKBMMAABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BF3N2O2/c7-5(8,9)4-10-1-3(2-11-4)6(12)13/h1-2,12-13H.
What are the key properties of [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 191.91 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 55263556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).